N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine

C13H15F2NO — CID 114415071

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO/c1-4-9(2)16-10(3)11-6-5-7-12(8-11)17-13(14)15/h1,5-10,13,16H,2-3H3
InChIKeyPVSFMTXYMMAHQU-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.96
Rot. Bonds5

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine

N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine (PubChem CID 114415071) has the molecular formula C13H15F2NO and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine
PubChem CID114415071
Molecular FormulaC13H15F2NO
Molecular Weight239.27 g/mol
Exact Mass239.11
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO/c1-4-9(2)16-10(3)11-6-5-7-12(8-11)17-13(14)15/h1,5-10,13,16H,2-3H3
InChIKeyPVSFMTXYMMAHQU-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 104865323
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115721752
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
2-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476972
3-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanamide
CID 115676401
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
N-[1-(5-chlorothiophen-3-yl)ethyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 102976414
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667280
N-[1-[3-(difluoromethoxy)phenyl]ethyl]piperidin-1-amine
CID 83007352
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
CID 94117441

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine (CID 114415071) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine?
The InChIKey is PVSFMTXYMMAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-4-9(2)16-10(3)11-6-5-7-12(8-11)17-13(14)15/h1,5-10,13,16H,2-3H3.
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine has a molecular weight of 239.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114415071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).